Geometry & MOs

Info

ID:	38317
PubChem CID:	8030125
Reduced:	O2N4H20C21 (1)
Stoich.:	A2B4C20D21 (1)
Weight, g/mol:	359.1333
ΔH_f, kcal/mol:	5.48
Dipole, Da:	2.33
IP(EA), eV:	-8.53(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2,4-difluorophenyl)-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]methanone

Drug info:

PubChemData

Smile

C1CC(=O)N(N=C1C(=O)NCCC2=CNC3=CC=CC=C32)C4=CC=CC=C4

DOS

IR

Vibrations